12374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 7 21 8 22 4 5 9 10 6 11 12 7 13 14 8 15 16 17 18 19 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 4.2994 -4.2994 0.6164 -0.6163 1.9063 -1.9063 3.138 -3.1379 0.5896 0.5986 -0.5983 -0.5898 1.9415 1.9301 -1.9415 -1.9303 3.1521 3.1796 -3.152 -3.1791 4.2947 -4.2947 0.2896 -0.2893 -0.4529 0.4527 0.3644 -0.3645 -0.529 0.5291 -1.1124 -1.095 1.0946 1.1125 0.9956 1.0541 -0.9961 -1.054 -1.1359 -1.1991 1.1362 1.199 0.8034 -0.8034 -0.0151 -0.0149 0.008 0.0077 0.025 0.0246 -0.0177 -0.0176 0.8839 -0.881 -0.8815 0.8835 0.9218 -0.828 0.9211 -0.8287 -0.9281 0.8468 -0.9279 0.8471 0.8104 0.8105 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000305600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.0488 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18410575080373399360 14325111 11 18410573963766395882 190213 19 15719114643005767706 20719005 15 18410573989451777643 21293036 1 18410573989467523936 5460574 1 9295286144625278986 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 152.9 7.88 0.77 0.59 0 0 0 0 -0.08 0 0 0 0 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 266.097 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 101.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 18 47 34 9 35 12 25 10 48 43 16 45 5 11 21 39 38 4 28 41 44 27 13 36 3 46 22 17 40 14 7 8 23 2 33 42 15 29 32 26 6 37 19 31 24 30 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.68 2 -0.68 21 0.4 22 0.4 7 0.28 8 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 4 3 4 5 6 hydrophobe 8 0 0 0 0 0 0 0 1 1